3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid

C12H15FO4S — CID 117438209

IUPAC3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc(F)c1S(C)(=O)=O
InChIInChI=1S/C12H15FO4S/c1-12(2,7-10(14)15)8-5-4-6-9(13)11(8)18(3,16)17/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyXKVSWBRQXNKOPM-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.98
Rot. Bonds4

About 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid

3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid (PubChem CID 117438209) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
PubChem CID117438209
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc(F)c1S(C)(=O)=O
InChIInChI=1S/C12H15FO4S/c1-12(2,7-10(14)15)8-5-4-6-9(13)11(8)18(3,16)17/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyXKVSWBRQXNKOPM-UHFFFAOYSA-N
XLogP1.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid (CID 117438209) is 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cccc(F)c1S(C)(=O)=O.
What is the InChIKey of 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid?
The InChIKey is XKVSWBRQXNKOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-12(2,7-10(14)15)8-5-4-6-9(13)11(8)18(3,16)17/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid?
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid has a molecular weight of 274.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117438209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).